2-(benzenesulfonyl)-2-sulfamoylacetic acid

C8H9NO6S2 — CID 154414144

IUPAC2-(benzenesulfonyl)-2-sulfamoylacetic acid
SMILESNS(=O)(=O)C(C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C8H9NO6S2/c9-17(14,15)8(7(10)11)16(12,13)6-4-2-1-3-5-6/h1-5,8H,(H,10,11)(H2,9,14,15)
InChIKeyRDIOFUXVBCZZHN-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.84
Rot. Bonds4

About 2-(benzenesulfonyl)-2-sulfamoylacetic acid

2-(benzenesulfonyl)-2-sulfamoylacetic acid (PubChem CID 154414144) has the molecular formula C8H9NO6S2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-sulfamoylacetic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-sulfamoylacetic acid
PubChem CID154414144
Molecular FormulaC8H9NO6S2
Molecular Weight279.30 g/mol
Exact Mass278.99
IUPAC Name2-(benzenesulfonyl)-2-sulfamoylacetic acid
SMILESNS(=O)(=O)C(C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C8H9NO6S2/c9-17(14,15)8(7(10)11)16(12,13)6-4-2-1-3-5-6/h1-5,8H,(H,10,11)(H2,9,14,15)
InChIKeyRDIOFUXVBCZZHN-UHFFFAOYSA-N
XLogP-0.84
TPSA131.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-bis(benzenesulfonyl)-N-phenylacetamide
CID 17339954
1,2-bis(benzenesulfonyl)ethane-1,2-diol
CID 158874761
(2S)-2-phenyl-2-sulfamoylacetic acid
CID 124582466
2-(benzenesulfonyl)-2-(methylamino)acetic acid
CID 117037879
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
benzenesulfonyl(phenyl)methanol
CID 174895803
2-(benzenesulfonyl)-4-hydroxybutanoic acid
CID 135331065
2-amino-1-(benzenesulfonyl)ethanol
CID 117037374
(2R)-2-phenyl-2-sulfamoylacetamide
CID 124507731
benzenesulfonamide;methanol
CID 23223292
3-phenyl-2-sulfamoylpropanoic acid
CID 70062822
benzenesulfonamide;2-methylpropane
CID 157350693

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-sulfamoylacetic acid?
The IUPAC name of 2-(benzenesulfonyl)-2-sulfamoylacetic acid (CID 154414144) is 2-(benzenesulfonyl)-2-sulfamoylacetic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-2-sulfamoylacetic acid?
The canonical SMILES for 2-(benzenesulfonyl)-2-sulfamoylacetic acid is NS(=O)(=O)C(C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-sulfamoylacetic acid?
The InChIKey is RDIOFUXVBCZZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO6S2/c9-17(14,15)8(7(10)11)16(12,13)6-4-2-1-3-5-6/h1-5,8H,(H,10,11)(H2,9,14,15).
What are the key properties of 2-(benzenesulfonyl)-2-sulfamoylacetic acid?
2-(benzenesulfonyl)-2-sulfamoylacetic acid has a molecular weight of 279.30 g/mol, XLogP of -0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-sulfamoylacetic acid is sourced from PubChem (CID 154414144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).